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Version 2019.3
2019-06-14
Pa
u
l
Bauer
V
ersion 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
P
a
ul Bauer
Merge
branch release-2018 into
r
elease-2019
commit
|
commitdiff
|
tree
2019-06-12
P
aul
Ba
u
er
Fix qsort
not being defined on Apple
C
lang
commit
|
commitdiff
|
tree
2019-06-11
Paul
Bauer
F
i
x resi
d
ue and mo
l
ecule ind
e
xi
n
g in selections
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Extend inf
o
rmation fo
r
gmxcpp synt
a
x er
r
o
r
.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Add check for too many
g
r
id points in hbond
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Version 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
Paul Ba
u
er
Add
m
o
r
e info for wr
o
ng li
n
e
e
ndings
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix PQR fo
r
m
a
tt
i
ng
commit
|
commitdiff
|
tree
2019-05-24
Pa
u
l B
a
uer
Fix
membrane
emb
e
dding
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add check for all
o
cat
i
ng too m
a
ny
i
nteract
i
ons
commit
|
commitdiff
|
tree
2019-05-13
Paul B
a
uer
Prepare for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Fix FP
E
in do_
s
teep
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Bau
e
r
Pre
p
are for version 2
0
19
.
3
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Bauer
Version 2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l B
a
uer
Fix off-b
y
-o
n
e error in
g
mx clu
s
t
e
r
commit
|
commitdiff
|
tree
2019-04-04
Paul Bauer
Fix
s
e
gmentat
i
o
n faul
t
w
ith simulated annealing
commit
|
commitdiff
|
tree
2019-03-12
Paul Ba
u
er
Fix formatting
error in
u
ser
guide
r
eferenc
e
commit
|
commitdiff
|
tree
2019-03-06
Paul
B
auer
Add error when manual cannot be buil
t
commit
|
commitdiff
|
tree
2019-02-20
P
au
l
B
auer
Vers
i
on 2018
.
6
commit
|
commitdiff
|
tree
2019-02-20
P
aul Ba
u
er
F
i
x release note
s
formatting
commit
|
commitdiff
|
tree
2019-02-19
P
a
ul Bauer
P
r
epa
r
e
for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Pa
u
l
Bauer
Change icc-18 to no-hwl
o
c
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bau
e
r
Version
2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
Fix tune_pme
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
Move simulated tempering
d
efault se
t
ting
commit
|
commitdiff
|
tree
2019-01-24
Paul Baue
r
Ch
a
nge gcov to
r
u
n on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
P
aul Bau
e
r
C
h
a
n
ge
gcov to run on bs-mic
commit
|
commitdiff
|
tree
2019-01-22
Paul Bauer
Prepare f
o
r 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
Pau
l
Bauer
V
e
r
sion
20
1
8
.
5
commit
|
commitdiff
|
tree
2019-01-16
P
a
ul Bauer
Fix m
e
mory leak in solvat
e
commit
|
commitdiff
|
tree
2019-01-07
Pa
u
l Ba
u
er
Remove
D
OI
entries w
h
en
n
ot on
r
elease patch
commit
|
commitdiff
|
tree
2018-12-31
Paul B
a
uer
P
repare for 20
1
9
.
1
commit
|
commitdiff
|
tree
2018-12-31
Pa
u
l Bauer
GROMA
C
S 201
9
rel
e
ase
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Merge
b
ranch relea
s
e
-2018 i
n
to
release
-
2019
commit
|
commitdiff
|
tree
2018-12-27
Paul Bau
e
r
Document Open
C
L
timer
i
s
sue
.
commit
|
commitdiff
|
tree
2018-12-22
Pau
l
Bauer
Fix
m
dr
u
n -nb GPU on non-g
p
u
b
uilds
commit
|
commitdiff
|
tree
2018-12-17
Paul
Baue
r
Ad
d
ma
t
rix entry to tes
t
external F
F
TW build
commit
|
commitdiff
|
tree
2018-12-17
P
aul Bauer
Fix FFTW build
commit
|
commitdiff
|
tree
2018-12-17
P
a
ul Bauer
Copy
parallel
i
sation in
f
o
fro
m
ol
d
webpage
commit
|
commitdiff
|
tree
2018-12-17
P
au
l
Bauer
Merge branch rele
a
se-201
8
int
o
r
elease-20
1
9
commit
|
commitdiff
|
tree
2018-12-14
Paul B
a
u
er
GROMACS 2019 Releas
e
c
a
ndidate
commit
|
commitdiff
|
tree
2018-12-11
Paul Bauer
Pro
p
erly check
for MSVC in build script
commit
|
commitdiff
|
tree
2018-12-10
Paul
Bauer
Disa
b
le gmxapi b
y
d
e
f
aul
t
commit
|
commitdiff
|
tree
2018-12-10
Paul
B
auer
Mak
e
release notes html
on
l
y
commit
|
commitdiff
|
tree
2018-12-10
Paul
B
a
uer
Change toctree
depth in PD
F
manual
commit
|
commitdiff
|
tree
2018-12-03
Paul Ba
u
er
Fix energy history reading
commit
|
commitdiff
|
tree
2018-11-30
Paul Bauer
R
e
cre
a
te flo
w
chart fi
g
ur
e
commit
|
commitdiff
|
tree
2018-11-29
Paul B
a
uer
More fi
x
e
s for ImageMagick
t
es
t
script
commit
|
commitdiff
|
tree
2018-11-29
Pau
l
B
a
u
er
Fix ene
r
gy hi
s
tory
r
eadin
g
commit
|
commitdiff
|
tree
2018-11-29
Paul
B
auer
Make Ima
g
emagick availa
b
ili
t
y
more vi
s
ible
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
Fi
x
reference ma
n
ual image
size
s
commit
|
commitdiff
|
tree
2018-11-29
Pau
l
Bauer
F
i
x r
e
ference manual doc
b
uild
commit
|
commitdiff
|
tree
2018-11-28
Pau
l
Bauer
Fix gc
c
-
8 war
n
i
n
gs
commit
|
commitdiff
|
tree
2018-11-26
Paul B
a
uer
Fix newline printing
i
n -v out
p
ut
commit
|
commitdiff
|
tree
2018-11-22
Paul Ba
u
e
r
Pre
p
are
f
or 2
0
19 rel
e
ase candidate
commit
|
commitdiff
|
tree
2018-11-22
Pau
l
Bau
e
r
GRO
M
A
C
S 2019 t
h
ird beta release
commit
|
commitdiff
|
tree
2018-11-21
Paul Bauer
Mer
g
e branch rel
e
ase-20
1
8 into relea
s
e
-
2019
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Re
f
ine FindSp
h
inx
commit
|
commitdiff
|
tree
2018-11-15
Pau
l
B
a
uer
Rework GMXAPI
t
e
s
ts
commit
|
commitdiff
|
tree
2018-11-12
P
a
ul Bau
e
r
Update
to p
r
e
pare for 2
0
18
.
5 point release
commit
|
commitdiff
|
tree
2018-11-12
Pa
u
l Bauer
Version 201
8
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul
B
auer
Gi
v
e error whe
n
r
e
run
w
ith identical file names
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Iss
u
e fat
a
l error
i
f ch
e
ckpoint do
e
s
not suit
t
he
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Paul B
a
uer
Actual
l
y fix gmx
helix segmentation f
a
u
l
t
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Mark
n
ew cmake
v
ariab
l
es
a
d
v
a
n
c
ed
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Add g
l
obal directory for simulation
t
est inputs
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Fix wrong branch for reg
r
es
s
iontests
commit
|
commitdiff
|
tree
2018-11-06
Paul B
a
uer
Pr
e
p
are
f
or
beta
3
commit
|
commitdiff
|
tree
2018-11-06
Paul B
a
ue
r
GROMACS 2019 second
bet
a
rele
a
se
commit
|
commitdiff
|
tree
2018-11-05
Paul
B
auer
Fix non as
c
ii cha
r
a
c
ters
i
n
m
anua
l
r
e
ferences
commit
|
commitdiff
|
tree
2018-11-05
P
a
u
l Bauer
Make QM/
M
M
code always compile
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Give more
i
nfo when t
r
y
i
ng to build ma
n
ua
l
commit
|
commitdiff
|
tree
2018-11-05
P
a
ul Bauer
Fix formatting issue
commit
|
commitdiff
|
tree
2018-11-01
Paul Bauer
Proper
l
y define Br
o
mine
i
n amber forcefields
commit
|
commitdiff
|
tree
2018-10-31
Paul
Bau
e
r
Add equation numbers in refere
n
ce ma
n
ua
l
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change Tabl
e
of c
o
nten
t
s depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Baue
r
Fix link forma
t
ting in
developer manual
commit
|
commitdiff
|
tree
2018-10-26
Pa
u
l Bauer
Update u
s
e
r docu
m
entation
ov
e
rview
commit
|
commitdiff
|
tree
2018-10-25
Paul Baue
r
Change doc build wit
h
out im
a
g
e
conv
e
rs
i
o
n
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Update QM gaussi
a
n interf
a
c
e
commit
|
commitdiff
|
tree
2018-10-24
Pa
u
l
Ba
u
er
Fix MPI w/o MPI_IN_PLACE
commit
|
commitdiff
|
tree
2018-10-22
Pau
l
Bauer
Prepare for bet
a
2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
GROMACS 2019 first beta release
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Remo
v
e unused fil
e
s in doc
s
/manu
a
l
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Fix segmentation fault in gmx hel
i
x
commit
|
commitdiff
|
tree
2018-10-11
Pau
l
Bauer
A
d
d
short secur
i
t
y notice
commit
|
commitdiff
|
tree
2018-10-10
Pau
l
Bauer
In
c
lude doi st
r
ings
f
rom ze
n
o
d
o
during rele
a
se
commit
|
commitdiff
|
tree
2018-10-10
Pau
l
B
aue
r
Wro
n
g
name f
o
r report-m
e
tho
d
s t
o
ol
commit
|
commitdiff
|
tree
2018-10-08
Pau
l
Baue
r
Wo
r
k
a
r
o
und f
o
r ICC postsubmit bu
g
commit
|
commitdiff
|
tree
2018-10-03
P
a
ul Baue
r
Change a
c
ceptable
precisio
n
in minimizer test
commit
|
commitdiff
|
tree
2018-10-03
Pau
l
Bauer
Disable GMXAPI wh
e
n o
n
ly
b
uilding mdrun
commit
|
commitdiff
|
tree
2018-10-02
Paul Baue
r
Fix include formatting in
gmx
a
pi
commit
|
commitdiff
|
tree
2018-10-01
Paul Bauer
C
h
a
nge g
e
t
_
a
tom_index to return int
commit
|
commitdiff
|
tree
2018-09-27
Paul
Bauer
A
d
d
m
indist output file
c
h
eck
commit
|
commitdiff
|
tree
2018-09-20
Paul Ba
u
er
Sep
a
ra
t
e methods to create
localtop
and
t_topology
commit
|
commitdiff
|
tree
2018-09-20
Paul
B
a
uer
Always
u
se mtop co
n
struct
o
r
commit
|
commitdiff
|
tree
2018-09-17
Paul Bauer
Properly initialize id
e
f in topologi
e
s
commit
|
commitdiff
|
tree
2018-09-14
Paul
Ba
u
er
Remo
v
e LaTeX file writ
i
n
g from gm
x
chec
k
commit
|
commitdiff
|
tree
2018-09-14
P
a
ul Bauer
Introduce gmx report-method
s
commit
|
commitdiff
|
tree
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